57365117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 11 13 13 14 16 17 18 20 22 23 24 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 36 36 36 37 37 38 38 38 39 41 41 42 42 43 43 45 45 47 47 10 11 12 35 8 17 18 19 10 15 20 21 14 15 22 25 31 34 32 59 33 60 35 37 39 64 36 67 42 40 69 70 72 73 44 46 34 40 41 39 45 46 40 44 65 46 48 48 74 75 32 35 49 33 50 34 51 52 53 37 38 54 42 55 39 56 57 58 43 61 62 63 44 66 47 68 48 71 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 31 5 35 32 49 2 1 32 6 33 31 50 2 1 33 7 34 32 51 2 1 34 5 26 33 52 1 1 35 1 8 31 53 3 1 36 13 38 37 54 2 1 37 9 36 42 55 3 1 39 9 27 38 58 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 13.5042 15.9 12.103 10.3804 14.7775 16.6743 17.3466 14.9055 6.8978 12.5097 13.3997 13.6088 8.6579 9.5714 11.1894 17.3186 16.8945 15.7955 16.0046 11.6962 13.0165 9.7926 15.5865 5.31 10.9682 15.5865 5.31 16.4526 3.81 2.31 15.0865 16.0865 16.3956 15.5865 14.4988 7.8488 7.8488 6.8978 6.31 16.4526 14.7205 8.6579 14.7205 15.5865 4.81 4.81 3.81 3.31 14.4742 15.8051 16.834 16.139 15.1154 7.7518 7.7518 7.15 6.3608 6.0285 17.2909 17.8074 14.1836 8.2119 9.0046 12.8333 16.9895 14.1836 8.593 5.12 17.1467 16.2971 3.5 12.0607 10.0448 2 2 -1.8809 -3.0035 -0.8628 -0.6818 -0.2253 -1.9854 0.0837 -2.899 -0.222 -1.7764 -2.8754 -0.8864 1.6748 -0.094 -1.2696 1.3624 -3.108 -3.998 -2.009 0.0507 -0.4561 -1.4908 4.3624 2.3191 0.1272 1.3624 0.5871 2.8624 1.4531 0.5871 -1.1764 -1.1764 -0.2253 0.3624 -1.9854 1.0871 0.0871 1.3961 0.5871 1.8624 1.8624 -0.5007 2.8624 3.3624 -0.279 1.4531 -0.279 0.5871 -1.0794 -1.7288 -0.6638 0.6439 -2.0502 1.6994 -0.5253 1.9625 1.7061 1.1395 -1.9206 -0.3312 1.5524 -0.9314 -1.0147 -3.1276 3.1724 3.1724 2.2915 -0.8159 -3.6744 -4.3624 -0.8159 0.5523 -2.0572 0.0501 1.124 8 8 8 8 8 8 8 8 6 6 6 5 3 6 3 5 8 8 8 8 26 26 27 27 28 28 29 29 31 32 33 34 35 36 37 39 41 43 45 47 40 41 45 46 40 44 46 48 35 6 7 26 8 13 42 27 43 44 47 48 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03800000000000000000000000000122400000204000000000000000000000001E08100820000814E98006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-phosphonooxy-methyl]phosphinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]-phosphonooxymethyl]phosphinic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-phosphonooxy-methyl]phosphinic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-phosphonooxy-methyl]phosphinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H27N5O21P4/c19-9-1-3-22(17(28)20-9)11-5-7(24)8(40-11)6-39-47(35,36)44-48(37,38)43-45(30,31)16(42-46(32,33)34)14-12(26)13(27)15(41-14)23-4-2-10(25)21-18(23)29/h1-4,7-8,11-16,24,26-27H,5-6H2,(H,30,31)(H,35,36)(H,37,38)(H2,19,20,28)(H,21,25,29)(H2,32,33,34)/t7-,8?,11+,12-,13+,14+,15+,16?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ORIYZUZNSTYCAV-YFEUWQMGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.01490088 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H27N5O21P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(C(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)OP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H](C(O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(C([C@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)OP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 394 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.01490088 48 8 6 2 0 0 0 0 1 -1